5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 252843
• Molecular Formular: C7H7N3S2
• Molecular Mass: 197.28058
• Monoisotopic Mass: 197.00813924
• SMILES: [nH]1c(nnc1Cc1sccc1)S
• Canonical SMILES: Sc1nnc([nH]1)Cc1cccs1
• InChI: InChI=1S/C7H7N3S2/c11-7-8-6(9-10-7)4-5-2-1-3-12-5/h1-3H,4H2,(H2,8,9,10,11)
• InChIKey: OPRCHHIZLFWMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(thien-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08729205
• PubChem SID: 164308753
• PubChem CID: 9920642

CALCULATED PROPERTIES

• Acid pKa: 7.597139
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5385077
• LogD (pH = 7.4): 1.3313669
• Log P: 1.5420673
• Molar Refractivity: 52.7646 cm^3
• Polarizability: 19.36912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.45

Product Information

• Purity: 95%